REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2b7l_1_B DATA FIRST_RESID 501 DATA SEQUENCE MKRVITYGTY DLLHYGHIEL LRRAREMGDY LIVALSTDEF NQIKHKKSYY DATA SEQUENCE DYEQRKMMLE SIRYVDLVIP EKGWGQKEDD VEKFDVDVFV MGHDWEGEFD DATA SEQUENCE FLKDKCEVIY LKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 501 M HA 0.000 nan 4.480 nan 0.000 0.227 501 M C 0.000 176.305 176.300 0.009 0.000 1.140 501 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 501 M CB 0.000 32.573 32.600 -0.044 0.000 1.302 502 K N 4.945 125.363 120.400 0.029 0.000 2.278 502 K HA 0.325 4.645 4.320 0.001 0.000 0.289 502 K C -0.743 175.897 176.600 0.067 0.000 1.080 502 K CA -0.127 56.184 56.287 0.040 0.000 0.934 502 K CB 0.482 33.005 32.500 0.037 0.000 1.093 502 K HN 0.594 nan 8.250 nan 0.000 0.459 503 R N 2.746 123.289 120.500 0.072 0.000 2.221 503 R HA 0.249 4.589 4.340 0.001 0.000 0.327 503 R C -0.464 175.889 176.300 0.087 0.000 1.033 503 R CA -0.731 55.442 56.100 0.122 0.000 0.887 503 R CB 1.148 31.519 30.300 0.118 0.000 1.057 503 R HN 0.193 nan 8.270 nan 0.000 0.455 504 V N 4.772 124.723 119.914 0.063 0.000 2.732 504 V HA 0.549 4.670 4.120 0.001 0.000 0.310 504 V C 0.135 176.184 176.094 -0.075 0.000 1.053 504 V CA -0.860 61.434 62.300 -0.009 0.000 0.957 504 V CB 1.926 33.725 31.823 -0.039 0.000 1.018 504 V HN 0.692 nan 8.190 nan 0.000 0.452 505 I N 1.663 122.152 120.570 -0.135 0.000 2.969 505 I HA 0.755 4.926 4.170 0.001 0.000 0.307 505 I C -0.823 175.054 176.117 -0.399 0.000 1.149 505 I CA -0.008 61.142 61.300 -0.250 0.000 1.008 505 I CB 2.657 40.552 38.000 -0.175 0.000 1.232 505 I HN 0.767 nan 8.210 nan 0.000 0.435 506 T N 3.524 117.804 114.554 -0.457 0.000 2.942 506 T HA 0.549 4.899 4.350 0.001 0.000 0.327 506 T C -1.772 172.716 174.700 -0.354 0.000 1.360 506 T CA -0.239 61.610 62.100 -0.419 0.000 1.055 506 T CB 0.778 69.489 68.868 -0.261 0.000 1.261 506 T HN 0.370 nan 8.240 nan 0.000 0.485 507 Y N 1.127 121.211 120.300 -0.359 0.000 2.602 507 Y HA 0.885 5.435 4.550 0.001 0.000 0.330 507 Y C 1.047 176.959 175.900 0.020 0.000 1.114 507 Y CA 0.044 58.039 58.100 -0.175 0.000 1.182 507 Y CB 2.239 40.557 38.460 -0.238 0.000 1.305 507 Y HN 1.133 nan 8.280 nan 0.000 0.502 508 G N -0.648 108.335 108.800 0.305 0.000 2.336 508 G HA2 0.237 4.197 3.960 0.001 0.000 0.300 508 G HA3 0.237 4.197 3.960 0.001 0.000 0.300 508 G C -0.267 174.823 174.900 0.317 0.000 1.375 508 G CA -0.357 44.906 45.100 0.271 0.000 0.885 508 G HN 0.456 nan 8.290 nan 0.000 0.599 509 T N -0.552 114.088 114.554 0.142 0.000 3.010 509 T HA 0.158 4.509 4.350 0.001 0.000 0.252 509 T C 0.644 175.455 174.700 0.185 0.000 1.047 509 T CA 1.267 63.461 62.100 0.158 0.000 1.140 509 T CB -0.330 68.582 68.868 0.074 0.000 0.885 509 T HN 0.807 nan 8.240 nan 0.000 0.464 510 Y N 2.383 122.666 120.300 -0.028 0.000 2.982 510 Y HA -0.234 4.316 4.550 0.001 0.000 0.192 510 Y C 1.065 176.848 175.900 -0.195 0.000 1.397 510 Y CA 0.019 57.977 58.100 -0.238 0.000 0.844 510 Y CB -1.779 36.514 38.460 -0.278 0.000 1.290 510 Y HN 0.264 nan 8.280 nan 0.000 0.408 511 D N 0.701 121.077 120.400 -0.040 0.000 2.188 511 D HA 0.037 4.678 4.640 0.001 0.000 0.239 511 D C 0.632 176.883 176.300 -0.082 0.000 1.059 511 D CA 0.615 54.604 54.000 -0.017 0.000 0.931 511 D CB 0.107 40.894 40.800 -0.021 0.000 1.011 511 D HN 0.369 nan 8.370 nan 0.000 0.424 512 L N 2.124 123.301 121.223 -0.076 0.000 2.395 512 L HA 0.175 4.516 4.340 0.001 0.000 0.268 512 L C 0.109 177.045 176.870 0.110 0.000 1.223 512 L CA -0.420 54.388 54.840 -0.054 0.000 1.093 512 L CB 0.017 42.068 42.059 -0.012 0.000 1.349 512 L HN 0.312 nan 8.230 nan 0.000 0.427 513 L N 4.363 125.591 121.223 0.009 0.000 2.615 513 L HA -0.010 4.331 4.340 0.001 0.000 0.271 513 L C 0.253 177.205 176.870 0.136 0.000 1.183 513 L CA 0.566 55.344 54.840 -0.103 0.000 0.933 513 L CB -0.112 41.921 42.059 -0.043 0.000 1.199 513 L HN 0.665 nan 8.230 nan 0.000 0.487 514 H N 1.646 120.993 119.070 0.461 0.000 3.161 514 H HA 0.178 4.735 4.556 0.001 0.000 0.285 514 H C 0.311 175.793 175.328 0.256 0.000 1.588 514 H CA -0.371 55.853 56.048 0.293 0.000 1.218 514 H CB 0.091 29.960 29.762 0.178 0.000 1.841 514 H HN 0.385 nan 8.280 nan 0.000 0.623 515 Y N -0.621 119.926 120.300 0.411 0.000 2.274 515 Y HA 0.093 4.643 4.550 0.001 0.000 0.290 515 Y C 2.188 178.241 175.900 0.255 0.000 1.145 515 Y CA 1.103 59.363 58.100 0.267 0.000 1.203 515 Y CB -0.987 37.569 38.460 0.160 0.000 0.984 515 Y HN 0.663 nan 8.280 nan 0.000 0.533 516 G N 0.227 108.783 108.800 -0.407 0.000 2.440 516 G HA2 -0.312 3.649 3.960 0.001 0.000 0.218 516 G HA3 -0.312 3.649 3.960 0.001 0.000 0.218 516 G C 1.023 175.878 174.900 -0.075 0.000 1.154 516 G CA 1.459 46.392 45.100 -0.279 0.000 0.767 516 G HN 0.637 nan 8.290 nan 0.000 0.552 517 H N 0.047 119.108 119.070 -0.015 0.000 2.293 517 H HA -0.014 4.543 4.556 0.001 0.000 0.300 517 H C 2.666 178.058 175.328 0.108 0.000 1.082 517 H CA 1.162 57.237 56.048 0.046 0.000 1.308 517 H CB -0.006 29.767 29.762 0.020 0.000 1.375 517 H HN 0.166 nan 8.280 nan 0.000 0.495 518 I N 1.081 121.803 120.570 0.253 0.000 2.194 518 I HA -0.262 3.908 4.170 0.001 0.000 0.246 518 I C 2.505 178.680 176.117 0.097 0.000 1.093 518 I CA 1.514 62.934 61.300 0.199 0.000 1.355 518 I CB -0.932 37.215 38.000 0.246 0.000 1.046 518 I HN 0.379 nan 8.210 nan 0.000 0.413 519 E N 1.692 121.952 120.200 0.100 0.000 2.038 519 E HA -0.229 4.121 4.350 0.001 0.000 0.195 519 E C 2.226 178.825 176.600 -0.001 0.000 1.000 519 E CA 1.408 57.831 56.400 0.038 0.000 0.803 519 E CB -0.686 29.058 29.700 0.073 0.000 0.750 519 E HN 0.362 nan 8.360 nan 0.000 0.448 520 L N 0.599 121.854 121.223 0.053 0.000 1.989 520 L HA -0.168 4.173 4.340 0.001 0.000 0.211 520 L C 2.354 179.233 176.870 0.014 0.000 1.071 520 L CA 1.914 56.791 54.840 0.061 0.000 0.749 520 L CB -1.047 41.094 42.059 0.137 0.000 0.890 520 L HN 0.351 nan 8.230 nan 0.000 0.431 521 L N -0.045 121.196 121.223 0.029 0.000 2.012 521 L HA -0.260 4.080 4.340 0.001 0.000 0.210 521 L C 2.973 179.746 176.870 -0.161 0.000 1.073 521 L CA 1.880 56.697 54.840 -0.037 0.000 0.748 521 L CB -0.734 41.328 42.059 0.006 0.000 0.891 521 L HN 0.368 nan 8.230 nan 0.000 0.431 522 R N 0.351 120.623 120.500 -0.380 0.000 2.083 522 R HA -0.228 4.112 4.340 0.001 0.000 0.237 522 R C 2.478 178.552 176.300 -0.377 0.000 1.137 522 R CA 1.731 57.330 56.100 -0.835 0.000 0.951 522 R CB -0.133 29.477 30.300 -1.150 0.000 0.851 522 R HN 0.100 nan 8.270 nan 0.000 0.434 523 R N 0.304 120.674 120.500 -0.216 0.000 2.096 523 R HA -0.125 4.215 4.340 0.001 0.000 0.240 523 R C 2.163 178.415 176.300 -0.079 0.000 1.139 523 R CA 2.013 58.048 56.100 -0.107 0.000 0.952 523 R CB -0.614 29.657 30.300 -0.049 0.000 0.854 523 R HN 0.414 nan 8.270 nan 0.000 0.436 524 A N 0.348 123.121 122.820 -0.079 0.000 1.841 524 A HA -0.229 4.091 4.320 0.001 0.000 0.216 524 A C 2.128 179.673 177.584 -0.065 0.000 1.199 524 A CA 1.935 53.930 52.037 -0.070 0.000 0.621 524 A CB -0.670 18.279 19.000 -0.085 0.000 0.835 524 A HN 0.299 nan 8.150 nan 0.000 0.445 525 R N 0.330 120.789 120.500 -0.070 0.000 2.139 525 R HA -0.158 4.182 4.340 0.001 0.000 0.243 525 R C 1.844 178.140 176.300 -0.006 0.000 1.145 525 R CA 2.119 58.203 56.100 -0.027 0.000 0.976 525 R CB -0.718 29.607 30.300 0.041 0.000 0.866 525 R HN 0.700 nan 8.270 nan 0.000 0.449 526 E N -0.693 119.488 120.200 -0.033 0.000 2.265 526 E HA -0.127 4.224 4.350 0.001 0.000 0.196 526 E C 1.212 177.812 176.600 -0.001 0.000 0.996 526 E CA 1.191 57.582 56.400 -0.015 0.000 0.832 526 E CB 0.006 29.680 29.700 -0.042 0.000 0.756 526 E HN 0.421 nan 8.360 nan 0.000 0.491 527 M N -0.637 118.960 119.600 -0.005 0.000 2.561 527 M HA 0.150 4.630 4.480 0.001 0.000 0.238 527 M C 0.727 177.036 176.300 0.015 0.000 1.131 527 M CA 0.158 55.461 55.300 0.005 0.000 1.046 527 M CB 1.044 33.643 32.600 -0.001 0.000 1.532 527 M HN 0.063 nan 8.290 nan 0.000 0.497 528 G N -0.726 108.087 108.800 0.022 0.000 2.772 528 G HA2 0.244 4.205 3.960 0.001 0.000 0.284 528 G HA3 0.244 4.205 3.960 0.001 0.000 0.284 528 G C -0.926 174.005 174.900 0.053 0.000 1.217 528 G CA -0.421 44.702 45.100 0.039 0.000 0.831 528 G HN 0.152 nan 8.290 nan 0.000 0.523 529 D N -1.088 119.361 120.400 0.081 0.000 2.500 529 D HA 0.191 4.832 4.640 0.001 0.000 0.217 529 D C -0.933 175.474 176.300 0.179 0.000 1.159 529 D CA 0.379 54.438 54.000 0.099 0.000 0.828 529 D CB 1.741 42.590 40.800 0.081 0.000 1.039 529 D HN 0.197 nan 8.370 nan 0.000 0.512 530 Y N 1.086 121.379 120.300 -0.011 0.000 2.390 530 Y HA 0.371 4.921 4.550 0.001 0.000 0.324 530 Y C -2.084 173.789 175.900 -0.045 0.000 1.151 530 Y CA -1.195 56.890 58.100 -0.025 0.000 1.053 530 Y CB 1.584 40.031 38.460 -0.022 0.000 1.277 530 Y HN -0.198 nan 8.280 nan 0.000 0.432 531 L N 7.325 128.337 121.223 -0.352 0.000 2.313 531 L HA 0.688 5.028 4.340 0.001 0.000 0.283 531 L C -1.569 175.040 176.870 -0.434 0.000 1.013 531 L CA -0.345 54.319 54.840 -0.292 0.000 0.816 531 L CB 0.988 42.923 42.059 -0.207 0.000 1.236 531 L HN 0.605 nan 8.230 nan 0.000 0.419 532 I N 5.437 125.815 120.570 -0.321 0.000 2.412 532 I HA 0.453 4.623 4.170 0.001 0.000 0.296 532 I C -0.798 175.072 176.117 -0.412 0.000 0.987 532 I CA -0.892 60.185 61.300 -0.371 0.000 1.180 532 I CB 1.924 39.722 38.000 -0.336 0.000 1.340 532 I HN 0.277 nan 8.210 nan 0.000 0.455 533 V N 5.576 125.226 119.914 -0.439 0.000 2.407 533 V HA 0.447 4.568 4.120 0.001 0.000 0.291 533 V C 0.251 176.060 176.094 -0.474 0.000 1.018 533 V CA -0.659 61.360 62.300 -0.468 0.000 0.842 533 V CB 1.606 33.140 31.823 -0.482 0.000 0.996 533 V HN 0.826 nan 8.190 nan 0.000 0.426 534 A N 5.807 128.264 122.820 -0.604 0.000 2.506 534 A HA 0.598 4.918 4.320 0.001 0.000 0.320 534 A C -0.507 176.944 177.584 -0.222 0.000 1.424 534 A CA -0.280 51.421 52.037 -0.560 0.000 1.044 534 A CB -0.109 18.173 19.000 -1.197 0.000 1.140 534 A HN 0.747 nan 8.150 nan 0.000 0.538 535 L N 2.967 124.146 121.223 -0.072 0.000 2.360 535 L HA 0.250 4.591 4.340 0.001 0.000 0.276 535 L C 0.527 177.572 176.870 0.292 0.000 1.121 535 L CA 0.596 55.504 54.840 0.114 0.000 0.845 535 L CB 0.762 42.843 42.059 0.035 0.000 1.143 535 L HN 0.553 nan 8.230 nan 0.000 0.452 536 S N 2.927 118.803 115.700 0.294 0.000 2.525 536 S HA 0.163 4.633 4.470 0.001 0.000 0.285 536 S C 0.478 175.264 174.600 0.310 0.000 1.283 536 S CA -0.057 58.348 58.200 0.342 0.000 1.072 536 S CB -0.058 63.354 63.200 0.352 0.000 0.867 536 S HN 0.840 nan 8.310 nan 0.000 0.492 537 T N 0.694 115.316 114.554 0.114 0.000 2.748 537 T HA 0.118 4.469 4.350 0.001 0.000 0.304 537 T C 0.726 175.455 174.700 0.047 0.000 1.041 537 T CA -0.533 61.473 62.100 -0.156 0.000 1.033 537 T CB 0.418 69.099 68.868 -0.311 0.000 0.995 537 T HN 0.465 nan 8.240 nan 0.000 0.536 538 D N 0.521 120.932 120.400 0.018 0.000 2.178 538 D HA -0.056 4.584 4.640 0.001 0.000 0.202 538 D C 1.964 178.275 176.300 0.017 0.000 0.974 538 D CA 1.105 55.132 54.000 0.046 0.000 0.841 538 D CB 0.027 40.861 40.800 0.058 0.000 0.953 538 D HN 0.659 nan 8.370 nan 0.000 0.478 539 E N 0.398 120.604 120.200 0.010 0.000 2.051 539 E HA -0.130 4.220 4.350 0.001 0.000 0.192 539 E C 1.713 178.351 176.600 0.063 0.000 0.991 539 E CA 0.409 56.824 56.400 0.025 0.000 0.799 539 E CB -0.514 29.197 29.700 0.019 0.000 0.748 539 E HN 0.224 nan 8.360 nan 0.000 0.449 540 F N 1.536 121.437 119.950 -0.082 0.000 2.333 540 F HA -0.091 4.436 4.527 0.001 0.000 0.300 540 F C 1.501 177.246 175.800 -0.091 0.000 1.083 540 F CA 1.158 59.094 58.000 -0.106 0.000 1.395 540 F CB -0.286 38.627 39.000 -0.145 0.000 1.056 540 F HN 0.012 nan 8.300 nan 0.000 0.529 541 N N -0.350 118.262 118.700 -0.146 0.000 2.106 541 N HA -0.248 4.492 4.740 0.001 0.000 0.188 541 N C 1.804 177.195 175.510 -0.198 0.000 1.029 541 N CA 1.017 53.943 53.050 -0.207 0.000 0.848 541 N CB -0.194 38.248 38.487 -0.074 0.000 1.007 541 N HN 0.241 nan 8.380 nan 0.000 0.423 542 Q N 1.476 121.204 119.800 -0.119 0.000 2.135 542 Q HA -0.041 4.300 4.340 0.001 0.000 0.204 542 Q C 1.705 177.659 176.000 -0.076 0.000 0.981 542 Q CA 1.262 57.010 55.803 -0.093 0.000 0.856 542 Q CB -0.234 28.474 28.738 -0.051 0.000 0.902 542 Q HN 0.428 nan 8.270 nan 0.000 0.425 543 I N 0.117 120.626 120.570 -0.101 0.000 2.454 543 I HA -0.239 3.931 4.170 0.001 0.000 0.254 543 I C 1.168 177.243 176.117 -0.070 0.000 1.156 543 I CA 1.230 62.498 61.300 -0.054 0.000 1.433 543 I CB -0.124 37.867 38.000 -0.014 0.000 1.082 543 I HN 0.137 nan 8.210 nan 0.000 0.432 544 K N -0.316 119.942 120.400 -0.237 0.000 2.500 544 K HA 0.063 4.383 4.320 0.001 0.000 0.206 544 K C -0.207 176.436 176.600 0.071 0.000 1.034 544 K CA -0.160 56.070 56.287 -0.094 0.000 1.179 544 K CB -0.156 32.156 32.500 -0.314 0.000 0.884 544 K HN 0.163 nan 8.250 nan 0.000 0.493 545 H N 1.053 120.096 119.070 -0.046 0.000 2.677 545 H HA -0.202 4.355 4.556 0.001 0.000 0.321 545 H C -1.103 174.199 175.328 -0.044 0.000 1.171 545 H CA 0.859 56.890 56.048 -0.028 0.000 1.139 545 H CB -0.862 28.899 29.762 -0.001 0.000 1.515 545 H HN 0.164 nan 8.280 nan 0.000 0.423 546 K N 1.310 121.634 120.400 -0.127 0.000 2.501 546 K HA 0.411 4.731 4.320 0.001 0.000 0.252 546 K C -1.144 175.363 176.600 -0.154 0.000 0.934 546 K CA -1.002 55.210 56.287 -0.124 0.000 0.797 546 K CB 1.474 33.928 32.500 -0.075 0.000 1.270 546 K HN 0.235 nan 8.250 nan 0.000 0.431 547 K N 2.489 122.782 120.400 -0.178 0.000 2.535 547 K HA 0.258 4.579 4.320 0.001 0.000 0.253 547 K C -0.844 175.618 176.600 -0.230 0.000 0.953 547 K CA -0.508 55.670 56.287 -0.180 0.000 0.863 547 K CB 1.304 33.686 32.500 -0.196 0.000 1.111 547 K HN 0.695 nan 8.250 nan 0.000 0.431 548 S N 2.896 118.507 115.700 -0.147 0.000 2.601 548 S HA 0.154 4.624 4.470 0.001 0.000 0.271 548 S C 0.786 175.297 174.600 -0.149 0.000 1.305 548 S CA -0.478 57.636 58.200 -0.142 0.000 1.022 548 S CB 0.534 63.730 63.200 -0.006 0.000 0.940 548 S HN 0.583 nan 8.310 nan 0.000 0.525 549 Y N -0.053 120.210 120.300 -0.061 0.000 2.263 549 Y HA 0.138 4.688 4.550 0.001 0.000 0.292 549 Y C 0.402 176.391 175.900 0.148 0.000 1.130 549 Y CA 0.784 58.855 58.100 -0.048 0.000 1.179 549 Y CB -0.214 38.104 38.460 -0.237 0.000 0.998 549 Y HN 0.603 nan 8.280 nan 0.000 0.532 550 Y N 1.791 122.197 120.300 0.176 0.000 2.323 550 Y HA 0.196 4.746 4.550 0.001 0.000 0.331 550 Y C 0.444 176.388 175.900 0.074 0.000 1.092 550 Y CA -2.671 55.490 58.100 0.102 0.000 1.150 550 Y CB 0.000 38.503 38.460 0.072 0.000 1.200 550 Y HN 0.125 nan 8.280 nan 0.000 0.472 551 D N 1.337 121.871 120.400 0.223 0.000 2.344 551 D HA -0.093 4.548 4.640 0.001 0.000 0.244 551 D C 1.038 177.437 176.300 0.165 0.000 1.134 551 D CA -0.300 53.800 54.000 0.165 0.000 0.930 551 D CB 0.821 41.695 40.800 0.124 0.000 1.175 551 D HN 0.666 nan 8.370 nan 0.000 0.437 552 Y N 1.434 121.766 120.300 0.054 0.000 2.062 552 Y HA -0.353 4.198 4.550 0.001 0.000 0.276 552 Y C 2.000 177.910 175.900 0.017 0.000 1.189 552 Y CA 2.749 60.872 58.100 0.038 0.000 1.130 552 Y CB -0.196 38.281 38.460 0.029 0.000 0.959 552 Y HN 0.477 nan 8.280 nan 0.000 0.499 553 E N 0.106 120.318 120.200 0.021 0.000 2.038 553 E HA -0.287 4.063 4.350 0.001 0.000 0.195 553 E C 2.328 178.843 176.600 -0.142 0.000 1.000 553 E CA 1.830 58.175 56.400 -0.091 0.000 0.803 553 E CB -0.564 29.143 29.700 0.012 0.000 0.750 553 E HN 0.726 nan 8.360 nan 0.000 0.448 554 Q N 0.356 120.105 119.800 -0.084 0.000 2.124 554 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 554 Q C 2.102 178.030 176.000 -0.119 0.000 0.977 554 Q CA 1.308 57.038 55.803 -0.120 0.000 0.850 554 Q CB 0.039 28.688 28.738 -0.148 0.000 0.901 554 Q HN 0.131 nan 8.270 nan 0.000 0.429 555 R N 0.172 120.631 120.500 -0.068 0.000 2.092 555 R HA -0.111 4.230 4.340 0.001 0.000 0.231 555 R C 2.389 178.581 176.300 -0.180 0.000 1.119 555 R CA 1.493 57.564 56.100 -0.049 0.000 0.970 555 R CB -0.120 30.185 30.300 0.009 0.000 0.864 555 R HN 0.178 nan 8.270 nan 0.000 0.440 556 K N 0.735 120.942 120.400 -0.321 0.000 2.026 556 K HA -0.114 4.207 4.320 0.001 0.000 0.208 556 K C 2.089 178.543 176.600 -0.243 0.000 1.048 556 K CA 1.419 57.480 56.287 -0.377 0.000 0.929 556 K CB 0.035 32.191 32.500 -0.572 0.000 0.713 556 K HN 0.075 nan 8.250 nan 0.000 0.439 557 M N 0.130 119.613 119.600 -0.196 0.000 2.149 557 M HA -0.202 4.278 4.480 0.001 0.000 0.261 557 M C 2.269 178.489 176.300 -0.133 0.000 1.064 557 M CA 1.671 56.882 55.300 -0.148 0.000 1.102 557 M CB -0.270 32.256 32.600 -0.125 0.000 1.369 557 M HN 0.238 nan 8.290 nan 0.000 0.408 558 M N -0.169 119.354 119.600 -0.128 0.000 2.099 558 M HA -0.171 4.309 4.480 0.001 0.000 0.262 558 M C 2.205 178.434 176.300 -0.117 0.000 1.067 558 M CA 1.526 56.766 55.300 -0.100 0.000 1.124 558 M CB -0.496 32.066 32.600 -0.065 0.000 1.353 558 M HN 0.270 nan 8.290 nan 0.000 0.410 559 L N 0.323 121.451 121.223 -0.160 0.000 2.012 559 L HA -0.235 4.105 4.340 0.001 0.000 0.210 559 L C 2.395 179.154 176.870 -0.186 0.000 1.073 559 L CA 1.529 56.247 54.840 -0.203 0.000 0.748 559 L CB -0.529 41.354 42.059 -0.292 0.000 0.891 559 L HN 0.352 nan 8.230 nan 0.000 0.431 560 E N -0.559 119.532 120.200 -0.181 0.000 2.209 560 E HA -0.226 4.124 4.350 0.001 0.000 0.196 560 E C 2.067 178.585 176.600 -0.137 0.000 0.993 560 E CA 1.472 57.775 56.400 -0.163 0.000 0.819 560 E CB -0.166 29.446 29.700 -0.147 0.000 0.745 560 E HN 0.553 nan 8.360 nan 0.000 0.477 561 S N 0.383 116.011 115.700 -0.121 0.000 2.561 561 S HA -0.004 4.467 4.470 0.001 0.000 0.225 561 S C 0.923 175.458 174.600 -0.109 0.000 0.977 561 S CA -0.083 58.055 58.200 -0.102 0.000 0.926 561 S CB -0.014 63.136 63.200 -0.083 0.000 0.769 561 S HN -0.008 nan 8.310 nan 0.000 0.533 562 I N 4.067 124.565 120.570 -0.119 0.000 2.352 562 I HA 0.210 4.381 4.170 0.001 0.000 0.290 562 I C 1.872 177.866 176.117 -0.205 0.000 1.036 562 I CA -0.445 60.781 61.300 -0.122 0.000 1.336 562 I CB 0.882 38.846 38.000 -0.059 0.000 1.407 562 I HN 0.432 nan 8.210 nan 0.000 0.497 563 R N 5.027 125.329 120.500 -0.331 0.000 2.154 563 R HA -0.230 4.110 4.340 0.001 0.000 0.248 563 R C 0.708 176.713 176.300 -0.491 0.000 1.155 563 R CA 1.992 57.815 56.100 -0.461 0.000 0.979 563 R CB -0.588 29.337 30.300 -0.625 0.000 0.869 563 R HN 0.542 nan 8.270 nan 0.000 0.452 564 Y N 0.953 121.200 120.300 -0.087 0.000 2.519 564 Y HA 0.198 4.748 4.550 0.001 0.000 0.287 564 Y C 0.825 176.622 175.900 -0.170 0.000 1.128 564 Y CA -0.281 57.755 58.100 -0.106 0.000 1.282 564 Y CB 0.374 38.786 38.460 -0.081 0.000 1.027 564 Y HN -0.163 nan 8.280 nan 0.000 0.551 565 V N 2.148 121.998 119.914 -0.108 0.000 2.385 565 V HA 0.064 4.184 4.120 0.001 0.000 0.269 565 V C 0.186 176.116 176.094 -0.274 0.000 1.043 565 V CA -0.371 61.803 62.300 -0.209 0.000 0.906 565 V CB 1.200 32.889 31.823 -0.222 0.000 0.995 565 V HN 0.240 nan 8.190 nan 0.000 0.467 566 D N 3.425 123.573 120.400 -0.420 0.000 2.366 566 D HA 0.236 4.876 4.640 0.001 0.000 0.205 566 D C -0.032 175.988 176.300 -0.467 0.000 1.022 566 D CA 0.581 54.257 54.000 -0.539 0.000 0.868 566 D CB 1.187 41.349 40.800 -1.063 0.000 0.953 566 D HN 0.317 nan 8.370 nan 0.000 0.514 567 L N 0.221 121.185 121.223 -0.433 0.000 2.591 567 L HA 0.272 4.612 4.340 0.001 0.000 0.257 567 L C -1.815 174.876 176.870 -0.298 0.000 0.935 567 L CA -0.691 53.983 54.840 -0.277 0.000 0.873 567 L CB 2.333 44.287 42.059 -0.174 0.000 1.397 567 L HN -0.338 nan 8.230 nan 0.000 0.414 568 V N 5.066 124.835 119.914 -0.242 0.000 2.487 568 V HA 0.643 4.763 4.120 0.001 0.000 0.298 568 V C -0.128 175.845 176.094 -0.201 0.000 1.028 568 V CA -0.503 61.642 62.300 -0.259 0.000 0.860 568 V CB 1.529 33.201 31.823 -0.252 0.000 0.991 568 V HN 0.692 nan 8.190 nan 0.000 0.427 569 I N 2.685 123.114 120.570 -0.235 0.000 2.740 569 I HA 0.775 4.946 4.170 0.001 0.000 0.303 569 I C -2.721 173.379 176.117 -0.028 0.000 1.044 569 I CA -2.765 58.448 61.300 -0.145 0.000 1.064 569 I CB 2.840 40.648 38.000 -0.319 0.000 1.249 569 I HN 0.369 nan 8.210 nan 0.000 0.433 570 P HA 0.120 nan 4.420 nan 0.000 0.281 570 P C -1.145 176.135 177.300 -0.034 0.000 1.252 570 P CA 0.096 63.244 63.100 0.079 0.000 0.778 570 P CB 1.099 32.766 31.700 -0.055 0.000 0.895 571 E N 3.469 123.648 120.200 -0.035 0.000 2.035 571 E HA 0.122 4.473 4.350 0.001 0.000 0.271 571 E C 0.328 176.738 176.600 -0.317 0.000 0.953 571 E CA -0.555 55.774 56.400 -0.119 0.000 0.777 571 E CB 0.447 30.149 29.700 0.003 0.000 1.104 571 E HN 0.267 nan 8.360 nan 0.000 0.408 572 K N 2.738 122.926 120.400 -0.352 0.000 2.356 572 K HA 0.220 4.540 4.320 0.001 0.000 0.195 572 K C 0.576 176.823 176.600 -0.588 0.000 1.037 572 K CA 0.390 56.472 56.287 -0.342 0.000 1.014 572 K CB 0.967 33.364 32.500 -0.171 0.000 0.815 572 K HN 0.507 nan 8.250 nan 0.000 0.507 573 G N -0.910 107.330 108.800 -0.933 0.000 2.550 573 G HA2 0.163 4.123 3.960 0.001 0.000 0.293 573 G HA3 0.163 4.123 3.960 0.001 0.000 0.293 573 G C -1.005 173.508 174.900 -0.645 0.000 1.402 573 G CA -0.926 43.677 45.100 -0.830 0.000 0.784 573 G HN 0.135 nan 8.290 nan 0.000 0.482 574 W N -0.291 120.992 121.300 -0.028 0.000 2.436 574 W HA 0.184 4.844 4.660 0.001 0.000 0.284 574 W C 2.084 178.653 176.519 0.083 0.000 1.225 574 W CA 0.750 58.183 57.345 0.146 0.000 1.271 574 W CB 0.521 30.145 29.460 0.273 0.000 1.114 574 W HN 0.609 nan 8.180 nan 0.000 0.559 575 G N 0.155 109.116 108.800 0.267 0.000 4.084 575 G HA2 0.095 4.055 3.960 0.001 0.000 0.293 575 G HA3 0.095 4.055 3.960 0.001 0.000 0.293 575 G C 0.635 175.608 174.900 0.121 0.000 1.303 575 G CA -0.250 44.955 45.100 0.175 0.000 1.289 575 G HN 0.416 nan 8.290 nan 0.000 0.609 576 Q N -1.101 118.766 119.800 0.111 0.000 2.245 576 Q HA 0.272 4.612 4.340 0.001 0.000 0.236 576 Q C 1.625 177.727 176.000 0.171 0.000 0.842 576 Q CA -0.337 55.533 55.803 0.112 0.000 0.945 576 Q CB 0.185 28.969 28.738 0.076 0.000 1.122 576 Q HN 0.247 nan 8.270 nan 0.000 0.506 577 K N 1.871 122.364 120.400 0.156 0.000 1.987 577 K HA -0.207 4.113 4.320 0.001 0.000 0.216 577 K C 1.758 178.466 176.600 0.180 0.000 1.051 577 K CA 2.168 58.545 56.287 0.150 0.000 0.942 577 K CB -0.102 32.352 32.500 -0.078 0.000 0.722 577 K HN 0.325 nan 8.250 nan 0.000 0.444 578 E N 0.901 121.216 120.200 0.191 0.000 2.086 578 E HA -0.263 4.087 4.350 0.001 0.000 0.200 578 E C 2.040 178.721 176.600 0.135 0.000 1.012 578 E CA 1.579 58.077 56.400 0.164 0.000 0.812 578 E CB -0.207 29.614 29.700 0.201 0.000 0.743 578 E HN 0.373 nan 8.360 nan 0.000 0.453 579 D N 1.083 121.563 120.400 0.132 0.000 2.084 579 D HA -0.205 4.435 4.640 0.001 0.000 0.194 579 D C 1.502 177.882 176.300 0.133 0.000 0.990 579 D CA 1.316 55.377 54.000 0.103 0.000 0.826 579 D CB -0.094 40.757 40.800 0.085 0.000 0.971 579 D HN 0.022 nan 8.370 nan 0.000 0.453 580 D N 0.383 120.917 120.400 0.223 0.000 2.106 580 D HA -0.152 4.488 4.640 0.001 0.000 0.191 580 D C 2.371 178.880 176.300 0.348 0.000 0.997 580 D CA 1.073 55.296 54.000 0.373 0.000 0.834 580 D CB -0.473 40.586 40.800 0.431 0.000 0.956 580 D HN 0.164 nan 8.370 nan 0.000 0.448 581 V N 1.008 121.081 119.914 0.265 0.000 2.317 581 V HA -0.284 3.837 4.120 0.001 0.000 0.251 581 V C 2.439 178.622 176.094 0.149 0.000 1.065 581 V CA 2.149 64.573 62.300 0.207 0.000 1.049 581 V CB -0.539 31.373 31.823 0.148 0.000 0.651 581 V HN 0.145 nan 8.190 nan 0.000 0.450 582 E N 0.535 120.797 120.200 0.103 0.000 2.028 582 E HA -0.160 4.190 4.350 0.001 0.000 0.190 582 E C 2.181 178.782 176.600 0.001 0.000 0.984 582 E CA 1.108 57.537 56.400 0.048 0.000 0.800 582 E CB -0.245 29.473 29.700 0.030 0.000 0.758 582 E HN 0.371 nan 8.360 nan 0.000 0.448 583 K N -0.204 120.165 120.400 -0.052 0.000 2.160 583 K HA -0.143 4.177 4.320 0.001 0.000 0.206 583 K C 1.415 177.778 176.600 -0.395 0.000 1.047 583 K CA 1.077 57.209 56.287 -0.258 0.000 0.930 583 K CB -0.416 31.844 32.500 -0.400 0.000 0.720 583 K HN 0.254 nan 8.250 nan 0.000 0.450 584 F N 0.967 120.930 119.950 0.023 0.000 2.639 584 F HA 0.141 4.668 4.527 0.001 0.000 0.302 584 F C 0.195 176.003 175.800 0.012 0.000 1.097 584 F CA -0.886 57.125 58.000 0.017 0.000 1.294 584 F CB -0.046 38.972 39.000 0.029 0.000 1.027 584 F HN 0.049 nan 8.300 nan 0.000 0.550 585 D N 1.946 122.421 120.400 0.125 0.000 2.735 585 D HA -0.184 4.456 4.640 0.001 0.000 0.235 585 D C -0.521 175.842 176.300 0.105 0.000 1.175 585 D CA 0.176 54.225 54.000 0.082 0.000 0.683 585 D CB -0.482 40.339 40.800 0.035 0.000 1.008 585 D HN -0.021 nan 8.370 nan 0.000 0.416 586 V N 1.908 121.904 119.914 0.137 0.000 2.508 586 V HA 0.049 4.169 4.120 0.001 0.000 0.281 586 V C 1.260 177.410 176.094 0.093 0.000 1.041 586 V CA 0.050 62.426 62.300 0.127 0.000 1.016 586 V CB 1.562 33.481 31.823 0.160 0.000 0.984 586 V HN 0.167 nan 8.190 nan 0.000 0.478 587 D N 2.865 123.310 120.400 0.076 0.000 2.323 587 D HA 0.123 4.764 4.640 0.001 0.000 0.218 587 D C 0.165 176.502 176.300 0.061 0.000 0.973 587 D CA 0.696 54.731 54.000 0.059 0.000 0.890 587 D CB 0.400 41.227 40.800 0.046 0.000 1.011 587 D HN 0.362 nan 8.370 nan 0.000 0.499 588 V N 0.942 120.895 119.914 0.064 0.000 2.656 588 V HA 0.359 4.480 4.120 0.001 0.000 0.307 588 V C -1.350 174.795 176.094 0.086 0.000 1.051 588 V CA -1.060 61.278 62.300 0.063 0.000 0.893 588 V CB 2.505 34.346 31.823 0.030 0.000 0.999 588 V HN -0.034 nan 8.190 nan 0.000 0.426 589 F N 5.540 125.447 119.950 -0.073 0.000 2.402 589 F HA 0.776 5.303 4.527 0.001 0.000 0.355 589 F C -0.558 175.155 175.800 -0.145 0.000 1.123 589 F CA -0.436 57.503 58.000 -0.102 0.000 1.021 589 F CB 1.395 40.309 39.000 -0.143 0.000 1.160 589 F HN 0.258 nan 8.300 nan 0.000 0.451 590 V N 7.283 126.912 119.914 -0.475 0.000 2.680 590 V HA 0.628 4.749 4.120 0.001 0.000 0.309 590 V C -0.242 175.609 176.094 -0.405 0.000 1.052 590 V CA -0.725 61.390 62.300 -0.309 0.000 0.908 590 V CB 1.792 33.517 31.823 -0.164 0.000 1.001 590 V HN 0.761 nan 8.190 nan 0.000 0.431 591 M N 1.844 121.365 119.600 -0.131 0.000 2.622 591 M HA 0.511 4.991 4.480 0.001 0.000 0.276 591 M C 0.271 176.741 176.300 0.284 0.000 1.265 591 M CA -0.324 54.993 55.300 0.028 0.000 0.850 591 M CB 1.883 34.575 32.600 0.153 0.000 1.720 591 M HN 0.770 nan 8.290 nan 0.000 0.465 592 G N -0.384 108.662 108.800 0.411 0.000 2.667 592 G HA2 0.100 4.060 3.960 0.001 0.000 0.250 592 G HA3 0.100 4.060 3.960 0.001 0.000 0.250 592 G C 0.830 176.052 174.900 0.537 0.000 1.212 592 G CA 0.038 45.413 45.100 0.458 0.000 0.874 592 G HN 0.948 nan 8.290 nan 0.000 0.561 593 H N -0.085 119.169 119.070 0.307 0.000 2.387 593 H HA -0.103 4.454 4.556 0.001 0.000 0.299 593 H C 1.094 176.510 175.328 0.146 0.000 1.099 593 H CA 1.806 57.987 56.048 0.221 0.000 1.315 593 H CB 0.073 29.908 29.762 0.123 0.000 1.380 593 H HN 0.486 nan 8.280 nan 0.000 0.513 594 D N -0.608 119.835 120.400 0.071 0.000 2.390 594 D HA -0.128 4.512 4.640 0.001 0.000 0.235 594 D C 0.591 176.678 176.300 -0.355 0.000 1.040 594 D CA 0.441 54.337 54.000 -0.174 0.000 0.923 594 D CB -0.388 40.314 40.800 -0.163 0.000 0.886 594 D HN 0.579 nan 8.370 nan 0.000 0.532 595 W N 0.988 122.280 121.300 -0.013 0.000 2.870 595 W HA 0.140 4.800 4.660 0.001 0.000 0.358 595 W C 0.644 176.976 176.519 -0.311 0.000 1.043 595 W CA -0.631 56.746 57.345 0.054 0.000 1.692 595 W CB 0.206 29.956 29.460 0.482 0.000 1.100 595 W HN -0.180 nan 8.180 nan 0.000 0.557 596 E N 0.792 120.670 120.200 -0.537 0.000 2.900 596 E HA 0.108 4.459 4.350 0.001 0.000 0.259 596 E C 1.568 177.645 176.600 -0.872 0.000 0.918 596 E CA 1.683 57.317 56.400 -1.276 0.000 0.960 596 E CB 0.191 29.453 29.700 -0.730 0.000 0.908 596 E HN 0.376 nan 8.360 nan 0.000 0.511 597 G N 4.346 112.573 108.800 -0.955 0.000 2.377 597 G HA2 -0.414 3.547 3.960 0.001 0.000 0.250 597 G HA3 -0.414 3.547 3.960 0.001 0.000 0.250 597 G C 0.861 175.690 174.900 -0.118 0.000 1.039 597 G CA 0.566 45.499 45.100 -0.278 0.000 0.625 597 G HN 0.680 nan 8.290 nan 0.000 0.526 598 E N -0.565 119.524 120.200 -0.186 0.000 2.401 598 E HA 0.127 4.478 4.350 0.001 0.000 0.199 598 E C 0.910 177.224 176.600 -0.475 0.000 1.023 598 E CA 0.852 57.066 56.400 -0.311 0.000 0.859 598 E CB -0.128 29.340 29.700 -0.388 0.000 0.780 598 E HN 0.627 nan 8.360 nan 0.000 0.523 599 F N -0.887 119.225 119.950 0.269 0.000 2.815 599 F HA 0.197 4.724 4.527 0.001 0.000 0.323 599 F C 0.514 176.091 175.800 -0.372 0.000 1.151 599 F CA -0.526 57.385 58.000 -0.149 0.000 1.191 599 F CB 0.617 39.388 39.000 -0.383 0.000 1.069 599 F HN -0.170 nan 8.300 nan 0.000 0.514 600 D N 0.527 120.983 120.400 0.093 0.000 2.265 600 D HA -0.214 4.426 4.640 0.001 0.000 0.208 600 D C 2.105 178.390 176.300 -0.025 0.000 0.977 600 D CA 1.307 55.339 54.000 0.054 0.000 0.871 600 D CB -0.453 40.422 40.800 0.124 0.000 0.925 600 D HN 0.445 nan 8.370 nan 0.000 0.485 601 F N -0.559 119.403 119.950 0.020 0.000 2.494 601 F HA 0.015 4.542 4.527 0.001 0.000 0.298 601 F C 1.471 177.255 175.800 -0.027 0.000 1.106 601 F CA 0.571 58.569 58.000 -0.002 0.000 1.452 601 F CB -0.689 38.312 39.000 0.000 0.000 1.085 601 F HN -0.049 nan 8.300 nan 0.000 0.569 602 L N 0.216 121.087 121.223 -0.587 0.000 2.509 602 L HA 0.062 4.402 4.340 0.001 0.000 0.222 602 L C 2.211 178.953 176.870 -0.215 0.000 1.123 602 L CA 0.299 54.867 54.840 -0.453 0.000 0.856 602 L CB -0.523 41.065 42.059 -0.785 0.000 0.985 602 L HN 0.100 nan 8.230 nan 0.000 0.456 603 K N 0.646 120.955 120.400 -0.151 0.000 2.218 603 K HA -0.233 4.087 4.320 0.001 0.000 0.205 603 K C 1.531 178.118 176.600 -0.022 0.000 1.046 603 K CA 1.760 58.009 56.287 -0.062 0.000 0.933 603 K CB -0.212 32.280 32.500 -0.014 0.000 0.728 603 K HN 0.471 nan 8.250 nan 0.000 0.454 604 D N 0.176 120.573 120.400 -0.005 0.000 2.355 604 D HA -0.105 4.535 4.640 0.001 0.000 0.218 604 D C 1.193 177.500 176.300 0.012 0.000 1.004 604 D CA 0.726 54.734 54.000 0.015 0.000 0.880 604 D CB 0.316 41.136 40.800 0.033 0.000 0.911 604 D HN -0.002 nan 8.370 nan 0.000 0.528 605 K N -0.027 120.372 120.400 -0.002 0.000 2.370 605 K HA 0.184 4.505 4.320 0.001 0.000 0.194 605 K C 0.901 177.506 176.600 0.008 0.000 1.070 605 K CA 0.349 56.640 56.287 0.008 0.000 0.998 605 K CB 0.997 33.505 32.500 0.014 0.000 0.911 605 K HN 0.422 nan 8.250 nan 0.000 0.533 606 C N -1.375 117.919 119.300 -0.010 0.000 3.295 606 C HA 0.432 4.893 4.460 0.001 0.000 0.341 606 C C -0.742 174.248 174.990 0.001 0.000 1.418 606 C CA -1.280 57.745 59.018 0.011 0.000 1.240 606 C CB 1.162 28.926 27.740 0.041 0.000 1.562 606 C HN 0.328 nan 8.230 nan 0.000 0.457 607 E N 0.715 120.929 120.200 0.024 0.000 2.257 607 E HA 0.503 4.854 4.350 0.001 0.000 0.278 607 E C -0.764 175.851 176.600 0.024 0.000 1.049 607 E CA -0.154 56.259 56.400 0.020 0.000 0.876 607 E CB 0.804 30.521 29.700 0.028 0.000 1.035 607 E HN 0.530 nan 8.360 nan 0.000 0.419 608 V N 6.975 126.880 119.914 -0.016 0.000 2.394 608 V HA 0.372 4.493 4.120 0.001 0.000 0.282 608 V C 0.108 176.142 176.094 -0.101 0.000 1.031 608 V CA -0.428 61.834 62.300 -0.063 0.000 0.881 608 V CB 1.020 32.745 31.823 -0.164 0.000 0.982 608 V HN 0.606 nan 8.190 nan 0.000 0.451 609 I N 5.072 125.556 120.570 -0.143 0.000 2.499 609 I HA 0.420 4.590 4.170 0.001 0.000 0.288 609 I C -1.419 174.584 176.117 -0.190 0.000 1.048 609 I CA -0.610 60.623 61.300 -0.112 0.000 1.062 609 I CB 2.164 40.157 38.000 -0.012 0.000 1.238 609 I HN 0.473 nan 8.210 nan 0.000 0.426 610 Y N 6.022 126.420 120.300 0.164 0.000 2.369 610 Y HA 0.433 4.983 4.550 0.001 0.000 0.337 610 Y C 0.292 176.292 175.900 0.166 0.000 0.961 610 Y CA -0.678 57.533 58.100 0.185 0.000 1.186 610 Y CB 0.951 39.514 38.460 0.172 0.000 1.139 610 Y HN 0.277 nan 8.280 nan 0.000 0.494 611 L N 4.098 125.488 121.223 0.279 0.000 2.483 611 L HA 0.047 4.388 4.340 0.001 0.000 0.275 611 L C 0.834 177.860 176.870 0.261 0.000 1.220 611 L CA -0.387 54.580 54.840 0.212 0.000 0.833 611 L CB 0.408 42.564 42.059 0.162 0.000 1.102 611 L HN 0.613 nan 8.230 nan 0.000 0.490 612 K N 2.310 122.820 120.400 0.183 0.000 3.054 612 K HA 0.099 4.419 4.320 0.001 0.000 0.348 612 K C 0.580 177.229 176.600 0.082 0.000 1.024 612 K CA -0.149 56.227 56.287 0.150 0.000 1.316 612 K CB -0.254 32.290 32.500 0.075 0.000 1.328 612 K HN 0.568 nan 8.250 nan 0.000 0.534 613 R N 0.000 120.479 120.500 -0.034 0.000 2.786 613 R HA 0.000 4.340 4.340 0.001 0.000 0.208 613 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 613 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 613 R HN 0.000 nan 8.270 nan 0.000 0.535